(4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

C34H40N2O4 — CID 6191521

About (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6191521) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6191521
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C34H40N2O4/c1-23-10-7-8-11-26(23)22-40-28-18-14-25(15-19-28)31(37)29-30(24-12-16-27(17-13-24)34(2,3)4)36(33(39)32(29)38)21-9-20-35(5)6/h7-8,10-19,30,37H,9,20-22H2,1-6H3/b31-29+
• InChIKey: RDAXVRCBXLMZJA-OWWNRXNESA-N
• XLogP: 6.24
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 6191521) is (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is Cc1ccccc1COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)C2c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is RDAXVRCBXLMZJA-OWWNRXNESA-N. The full InChI is InChI=1S/C34H40N2O4/c1-23-10-7-8-11-26(23)22-40-28-18-14-25(15-19-28)31(37)29-30(24-12-16-27(17-13-24)34(2,3)4)36(33(39)32(29)38)21-9-20-35(5)6/h7-8,10-19,30,37H,9,20-22H2,1-6H3/b31-29+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 540.70 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6191521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).